Materials Data on PPd6 by Materials Project

Abstract

Pd6P crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 2-coordinate geometry to five Pd and two equivalent P atoms. There are a spread of Pd–Pd bond distances ranging from 2.79–2.81 Å. Both Pd–P bond lengths are 2.37 Å. In the second Pd site, Pd is bonded to eleven Pd and one P atom to form a mixture of distorted corner, edge, and face-sharing PdPPd11 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.66–3.10 Å. The Pd–P bond length is 2.56 Å. In the third Pd site, Pd is bonded to eleven Pd and one P atom to form a mixture of distorted corner, edge, and face-sharing PdPPd11 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.80–3.10 Å. The Pd–P bond length is 2.56 Å. In the fourth Pd site, Pd is bonded in a 2-coordinate geometry to four Pd and two equivalent P atoms. Both Pd–P bond lengths are 2.36 Å. In the fifth Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with two equivalent PdPd12 cuboctahedra, edges with eight PdPPd11 cuboctahedra, and faces with twelve PdPPd11 cuboctahedra. Both Pd–Pd bond lengths are 3.10 Å. P is bonded in a 8-coordinate geometry to eight Pd atoms.